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ZnFe3N

Alexandria ALEX

Alex-ID: agm003106295 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ZnFe3N
Alex-ID
agm003106295
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.82
ų
Cell a
9.8027
Å
Cell b
6.8554
Å
Cell c
6.8554
Å
α angle
77.49
°
β angle
123.20
°
γ angle
56.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe3N
Zn
4.00 · 20.0%
Fe
12.00 · 60.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-139.9267
eV
Raw total energy
-139.9267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
16.2924
Total magnetisation
21.9570
μB

Additional Information

Prototype ID

ABC3_208_spg15

Decomposition

ZnFe3N

Computed at

2016-02-11 17:55:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003106295).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003106295
data_agm003106295
_cell_length_a     9.80271
_cell_length_b     6.85537
_cell_length_c     6.85537
_cell_angle_alpha  77.49184
_cell_angle_beta   123.20038
_cell_angle_gamma  56.79962
_cell_volume       217.82168
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.08995 0.47727 0.39445 1.00000
  Zn2 Zn 0.41005 0.89445 0.97727 1.00000
  Zn3 Zn 0.91005 0.52273 0.60555 1.00000
  Zn4 Zn 0.58995 0.10555 0.02273 1.00000
  Fe1 Fe 0.42218 0.38664 0.47857 1.00000
  Fe2 Fe 0.07782 0.97857 0.88664 1.00000
  Fe3 Fe 0.57782 0.61336 0.52143 1.00000
  Fe4 Fe 0.92218 0.02143 0.11336 1.00000
  Fe5 Fe 0.08238 0.23668 0.15058 1.00000
  Fe6 Fe 0.41762 0.65058 0.73668 1.00000
  Fe7 Fe 0.91762 0.76332 0.84942 1.00000
  Fe8 Fe 0.58238 0.34942 0.26332 1.00000
  Fe9 Fe 0.58618 0.86775 0.76148 1.00000
  Fe10 Fe 0.91382 0.26148 0.36775 1.00000
  Fe11 Fe 0.41382 0.13225 0.23852 1.00000
  Fe12 Fe 0.08618 0.73852 0.63225 1.00000
  N1 N 0.75000 0.18276 0.68276 1.00000
  N2 N 0.25000 0.81724 0.31724 1.00000
  N3 N 0.75000 0.45203 0.95203 1.00000
  N4 N 0.25000 0.54797 0.04797 1.00000
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